2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

C18H13F3N4S — CID 6624310

IUPAC2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3cccc(C(F)(F)F)c3)n2n1
InChIInChI=1S/C18H13F3N4S/c1-11-22-16-14-7-2-3-8-15(14)23-17(25(16)24-11)26-10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10H2,1H3
InChIKeySAWRTKYJIGPXGD-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.90
Rot. Bonds3

About 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 6624310) has the molecular formula C18H13F3N4S and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID6624310
Molecular FormulaC18H13F3N4S
Molecular Weight374.39 g/mol
Exact Mass374.08
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nc2c3ccccc3nc(SCc3cccc(C(F)(F)F)c3)n2n1
InChIInChI=1S/C18H13F3N4S/c1-11-22-16-14-7-2-3-8-15(14)23-17(25(16)24-11)26-10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10H2,1H3
InChIKeySAWRTKYJIGPXGD-UHFFFAOYSA-N
XLogP4.90
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 6624310) is 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nc2c3ccccc3nc(SCc3cccc(C(F)(F)F)c3)n2n1.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is SAWRTKYJIGPXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4S/c1-11-22-16-14-7-2-3-8-15(14)23-17(25(16)24-11)26-10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10H2,1H3.
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 374.39 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 6624310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).